CID 14154296

27605-74-9

Structural Information

Molecular Formula
C7H3ClN2O4S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])S(=O)(=O)N=C2Cl
InChI
InChI=1S/C7H3ClN2O4S/c8-7-5-2-1-4(10(11)12)3-6(5)15(13,14)9-7/h1-3H
InChIKey
VGYXWJYREWOTFV-UHFFFAOYSA-N
Compound name
3-chloro-6-nitro-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

245.95021 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.95749 142.7
[M+Na]+ 268.93943 154.7
[M-H]- 244.94293 147.4
[M+NH4]+ 263.98403 164.3
[M+K]+ 284.91337 146.7
[M+H-H2O]+ 228.94747 143.6
[M+HCOO]- 290.94841 159.1
[M+CH3COO]- 304.96406 179.5
[M+Na-2H]- 266.92488 150.4
[M]+ 245.94966 147.3
[M]- 245.95076 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe